18-[4-(pentatriacontylamino)butylamino]octadecanoic acid

C57H116N2O2 — CID 151140565

IUPAC18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCCCCNCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C57H116N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-33-36-39-42-45-48-53-58-55-50-51-56-59-54-49-46-43-40-37-34-31-28-29-32-35-38-41-44-47-52-57(60)61/h58-59H,2-56H2,1H3,(H,60,61)
InChIKeyMWCPXUDRDQFJRZ-UHFFFAOYSA-N
MW861.57 g/mol
LogP19.17
Rot. Bonds57

About 18-[4-(pentatriacontylamino)butylamino]octadecanoic acid

18-[4-(pentatriacontylamino)butylamino]octadecanoic acid (PubChem CID 151140565) has the molecular formula C57H116N2O2 and a molecular weight of 861.57 g/mol. Its IUPAC name is 18-[4-(pentatriacontylamino)butylamino]octadecanoic acid.

Molecular Properties

Compound Name18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
PubChem CID151140565
Molecular FormulaC57H116N2O2
Molecular Weight861.57 g/mol
Exact Mass860.90
IUPAC Name18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCCCCNCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C57H116N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-33-36-39-42-45-48-53-58-55-50-51-56-59-54-49-46-43-40-37-34-31-28-29-32-35-38-41-44-47-52-57(60)61/h58-59H,2-56H2,1H3,(H,60,61)
InChIKeyMWCPXUDRDQFJRZ-UHFFFAOYSA-N
XLogP19.17
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds57
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.57
LogP ≤ 519.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
13-(hexylamino)tridecanoic acid
CID 21488721
5-(nonylamino)pentanoic acid
CID 134497749
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
N-butylbutan-1-amine;octanoic acid
CID 53326963
N-butylbutan-1-amine;decanedioic acid
CID 159923840
sodium;hydride;4-(octadecylamino)butanoic acid
CID 175150235
5-(butylamino)pentanoic acid;silver
CID 174567660
azane;3-(dodecylamino)propanoic acid
CID 174643455

Frequently Asked Questions

What is the IUPAC name of 18-[4-(pentatriacontylamino)butylamino]octadecanoic acid?
The IUPAC name of 18-[4-(pentatriacontylamino)butylamino]octadecanoic acid (CID 151140565) is 18-[4-(pentatriacontylamino)butylamino]octadecanoic acid.
What is the SMILES notation for 18-[4-(pentatriacontylamino)butylamino]octadecanoic acid?
The canonical SMILES for 18-[4-(pentatriacontylamino)butylamino]octadecanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCCCCNCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[4-(pentatriacontylamino)butylamino]octadecanoic acid?
The InChIKey is MWCPXUDRDQFJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H116N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-33-36-39-42-45-48-53-58-55-50-51-56-59-54-49-46-43-40-37-34-31-28-29-32-35-38-41-44-47-52-57(60)61/h58-59H,2-56H2,1H3,(H,60,61).
What are the key properties of 18-[4-(pentatriacontylamino)butylamino]octadecanoic acid?
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid has a molecular weight of 861.57 g/mol, XLogP of 19.17, 57 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(pentatriacontylamino)butylamino]octadecanoic acid is sourced from PubChem (CID 151140565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).